GENERAL INFO

Title: 000089040
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/56088
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 7 Cl 5 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -2834.90049325 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
0.9600 -1.3930 0.4882 1.7608

Quadrupole moment

XX YY ZZ XY XZ YZ
-140.6811 -127.2864 -133.7204 -6.3328 -6.8322 9.2862

JOB |

Energies

Energy Value Units
SCF Done: -2834.90044478 Eh
Zero-point correction 0.146378 Eh
Thermal correction to Energy 0.164630 Eh
Thermal correction to Enthalpy 0.165574 Eh
Thermal correction to Gibbs Free Energy 0.095573 Eh
Sum of electronic and zero-point Energies -2834.754067 Eh
Sum of electronic and thermal Energies -2834.735815 Eh
Sum of electronic and thermal Enthalpies -2834.734871 Eh
Sum of electronic and thermal Free Energies -2834.804872 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.0780 1.3217 -0.4394 1.7613

Quadrupole moment

XX YY ZZ XY XZ YZ
-141.0347 -126.7975 -132.9097 6.8255 6.3158 8.8764

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